MMsINC Database Search


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MMsINC code: MMs03004164

Type: Neutral
Formula: C₂₂H₂₅N₃O₃S

SMILES:

S(=O)(=O)(NC(=O)c1cc(n(c1C)-c1ccc(N(C)C)cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C22H25N3O3S/c1-15-6-12-20(13-7-15)29(27,28)23-22(26)21-14-16(2)25(17(21)3)19-10-8-18(9-11-19)24(4)5/h6-14H,1-5H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3741 kcal/mol

Physical Properties
Molecular Weight: 411.526 g/mol	logS: -4.76716	SlogP: 3.58726	Reactive groups: 0

Topological Properties
Globularity: 0.0815606	Sterimol/B1: 2.3377	Sterimol/B2: 2.80555	Sterimol/B3: 5.66972
Sterimol/B4: 8.68091	Sterimol/L: 19.0236

Surface and Volume Properties
Accessible surface: 693.91	Positive charged surface: 431.709	Negative charged surface: 262.201	Volume: 392.625
Hydrophobic surface: 595.612	Hydrophilic surface: 98.298

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.